REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1wfe_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGCSE VNVVKERPKT DEHKSYSCSF KGCTDVELVA VICPYCEKNF DATA SEQUENCE CLRHRHQSDH DCEKLEVAKP RMAATQKLVR SGPSSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.900 174.900 0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 0.000 0.000 0.502 2 S N 0.116 115.816 115.700 0.000 0.000 2.680 2 S HA 0.407 4.877 4.470 0.000 0.000 0.262 2 S C -1.293 173.307 174.600 0.000 0.000 1.138 2 S CA 0.529 58.729 58.200 0.000 0.000 1.072 2 S CB 0.256 63.456 63.200 0.000 0.000 1.097 2 S HN 0.023 8.333 8.310 0.000 0.000 0.468 3 S N 2.085 117.785 115.700 0.000 0.000 2.672 3 S HA 0.478 4.948 4.470 0.000 0.000 0.271 3 S C -1.431 173.169 174.600 0.000 0.000 1.171 3 S CA 0.123 58.324 58.200 0.000 0.000 0.817 3 S CB 1.421 64.621 63.200 0.000 0.000 1.150 3 S HN 0.073 8.383 8.310 0.000 0.000 0.478 4 G N 0.765 109.565 108.800 0.000 0.000 2.633 4 G HA2 0.531 4.491 3.960 0.000 0.000 0.299 4 G HA3 0.531 4.491 3.960 0.000 0.000 0.299 4 G C -2.330 172.570 174.900 0.000 0.000 1.501 4 G CA -0.334 44.766 45.100 0.000 0.000 0.887 4 G HN 0.406 8.696 8.290 0.000 0.000 0.561 5 S N 0.222 115.922 115.700 0.000 0.000 2.588 5 S HA 0.722 5.192 4.470 0.000 0.000 0.275 5 S C -1.235 173.365 174.600 0.000 0.000 1.130 5 S CA -0.554 57.646 58.200 0.000 0.000 0.855 5 S CB 2.067 65.267 63.200 0.000 0.000 1.116 5 S HN 0.356 8.666 8.310 0.000 0.000 0.472 6 S N 0.171 115.871 115.700 0.000 0.000 2.599 6 S HA 0.283 4.753 4.470 0.000 0.000 0.294 6 S C -1.269 173.331 174.600 0.000 0.000 1.094 6 S CA 0.056 58.256 58.200 0.000 0.000 0.931 6 S CB 0.962 64.162 63.200 0.000 0.000 1.093 6 S HN 0.223 8.533 8.310 0.000 0.000 0.488 7 G N 4.679 113.479 108.800 0.000 0.000 2.789 7 G HA2 -0.072 3.888 3.960 0.000 0.000 0.353 7 G HA3 -0.072 3.888 3.960 0.000 0.000 0.353 7 G C -2.376 172.524 174.900 0.000 0.000 1.220 7 G CA 0.101 45.201 45.100 0.000 0.000 1.204 7 G HN 0.708 8.998 8.290 0.000 0.000 0.574 8 C N 0.348 119.648 119.300 0.000 0.000 3.247 8 C HA 0.397 4.857 4.460 0.000 0.000 0.375 8 C C -1.497 173.493 174.990 0.000 0.000 1.102 8 C CA -1.389 57.629 59.018 0.000 0.000 1.227 8 C CB 1.936 29.677 27.740 0.000 0.000 1.586 8 C HN -0.128 8.102 8.230 0.000 0.000 0.544 9 S N 2.237 117.937 115.700 0.000 0.000 2.546 9 S HA 0.326 4.796 4.470 0.000 0.000 0.274 9 S C -1.111 173.489 174.600 0.000 0.000 1.121 9 S CA 0.040 58.240 58.200 0.000 0.000 0.887 9 S CB 1.885 65.085 63.200 0.000 0.000 1.094 9 S HN 0.720 9.030 8.310 0.000 0.000 0.474 10 E N 2.679 122.879 120.200 -0.000 0.000 2.421 10 E HA 0.032 4.382 4.350 -0.000 0.000 0.253 10 E C -1.654 174.946 176.600 -0.000 0.000 1.277 10 E CA -0.051 56.349 56.400 -0.000 0.000 0.968 10 E CB 0.463 30.163 29.700 -0.000 0.000 1.040 10 E HN 0.272 8.632 8.360 -0.000 0.000 0.512 11 V N -0.019 119.895 119.914 -0.000 0.000 2.881 11 V HA 0.031 4.151 4.120 -0.000 0.000 0.275 11 V C -2.249 173.844 176.094 -0.000 0.000 1.518 11 V CA -0.434 61.866 62.300 -0.000 0.000 0.936 11 V CB 1.335 33.158 31.823 -0.000 0.000 1.165 11 V HN 0.031 8.220 8.190 -0.000 0.000 0.447 12 N N 8.632 127.332 118.700 -0.000 0.000 2.576 12 N HA 0.395 5.134 4.740 -0.001 0.000 0.269 12 N C -1.525 173.984 175.510 -0.001 0.000 1.058 12 N CA -0.137 52.913 53.050 -0.001 0.000 0.860 12 N CB 0.466 38.953 38.487 -0.001 0.000 1.249 12 N HN 0.005 8.385 8.380 -0.000 0.000 0.525 13 V N 2.763 122.676 119.914 -0.001 0.000 2.525 13 V HA 0.123 4.242 4.120 -0.001 0.000 0.299 13 V C -0.433 175.660 176.094 -0.002 0.000 1.034 13 V CA -1.218 61.082 62.300 -0.001 0.000 0.863 13 V CB 1.997 33.820 31.823 -0.001 0.000 0.999 13 V HN 0.193 8.382 8.190 -0.001 0.000 0.423 14 V N 6.918 126.831 119.914 -0.002 0.000 2.557 14 V HA -0.118 4.000 4.120 -0.003 0.000 0.301 14 V C 0.558 176.650 176.094 -0.003 0.000 1.026 14 V CA -0.112 62.187 62.300 -0.003 0.000 1.137 14 V CB 0.435 32.256 31.823 -0.003 0.000 0.917 14 V HN 0.055 8.244 8.190 -0.002 0.000 0.484 15 K N 5.542 125.940 120.400 -0.003 0.000 2.619 15 K HA -0.230 4.088 4.320 -0.003 0.000 0.278 15 K C -0.474 176.124 176.600 -0.004 0.000 0.969 15 K CA 0.660 56.945 56.287 -0.003 0.000 1.042 15 K CB 0.011 32.509 32.500 -0.004 0.000 0.845 15 K HN -0.054 8.194 8.250 -0.003 0.000 0.497 16 E N 0.420 120.618 120.200 -0.003 0.000 2.343 16 E HA -0.049 4.298 4.350 -0.004 0.000 0.269 16 E C -0.451 176.146 176.600 -0.005 0.000 1.047 16 E CA -0.376 56.022 56.400 -0.004 0.000 0.874 16 E CB 0.704 30.403 29.700 -0.002 0.000 1.033 16 E HN -0.003 8.356 8.360 -0.003 0.000 0.409 17 R N 1.588 122.083 120.500 -0.007 0.000 2.615 17 R HA 0.200 4.535 4.340 -0.010 0.000 0.270 17 R C -0.937 175.358 176.300 -0.009 0.000 1.081 17 R CA -1.909 54.185 56.100 -0.010 0.000 1.154 17 R CB -0.066 30.226 30.300 -0.013 0.000 1.063 17 R HN 0.317 8.583 8.270 -0.007 0.000 0.519 18 P HA 0.003 4.419 4.420 -0.006 0.000 0.259 18 P C -0.888 176.406 177.300 -0.010 0.000 1.635 18 P CA -0.529 62.565 63.100 -0.009 0.000 1.199 18 P CB -0.750 30.944 31.700 -0.010 0.000 1.850 19 K N 4.516 124.912 120.400 -0.006 0.000 2.578 19 K HA -0.245 4.070 4.320 -0.007 0.000 0.279 19 K C 0.054 176.651 176.600 -0.005 0.000 0.983 19 K CA 0.951 57.235 56.287 -0.004 0.000 1.078 19 K CB 0.423 32.925 32.500 0.003 0.000 0.852 19 K HN -0.084 8.143 8.250 -0.004 0.020 0.490 20 T N 1.765 116.314 114.554 -0.008 0.000 2.770 20 T HA 0.229 4.574 4.350 -0.007 0.000 0.283 20 T C -0.265 174.440 174.700 0.008 0.000 0.988 20 T CA -1.083 61.011 62.100 -0.009 0.000 0.957 20 T CB 1.732 70.583 68.868 -0.028 0.000 0.930 20 T HN 0.073 8.306 8.240 -0.011 0.000 0.443 21 D N 5.226 125.633 120.400 0.012 0.000 2.127 21 D HA -0.223 4.434 4.640 0.028 0.000 0.190 21 D C 0.465 176.789 176.300 0.041 0.000 1.000 21 D CA 2.386 56.401 54.000 0.024 0.000 0.839 21 D CB 0.192 41.002 40.800 0.017 0.000 0.955 21 D HN 0.417 8.791 8.370 0.006 0.000 0.446 22 E N -0.936 119.282 120.200 0.029 0.000 2.408 22 E HA -0.134 4.252 4.350 0.060 0.000 0.259 22 E C -0.214 176.426 176.600 0.067 0.000 1.110 22 E CA 0.359 56.786 56.400 0.044 0.000 0.929 22 E CB 0.684 30.392 29.700 0.014 0.000 0.971 22 E HN -0.112 8.256 8.360 0.014 0.000 0.438 23 H N 2.134 121.195 119.070 -0.014 0.000 2.430 23 H HA 0.055 4.600 4.556 -0.018 0.000 0.297 23 H C -0.839 174.466 175.328 -0.038 0.000 1.016 23 H CA 1.505 57.543 56.048 -0.016 0.000 1.294 23 H CB 1.499 31.262 29.762 0.000 0.000 1.465 23 H HN 0.544 8.917 8.280 0.154 0.000 0.547 24 K N -1.749 118.687 120.400 0.059 0.000 2.606 24 K HA 0.175 4.392 4.320 -0.172 0.000 0.259 24 K C -2.785 173.764 176.600 -0.086 0.000 1.001 24 K CA -0.014 56.227 56.287 -0.075 0.000 0.881 24 K CB 2.008 34.501 32.500 -0.012 0.000 1.288 24 K HN -0.492 7.831 8.250 0.122 0.000 0.452 25 S N 2.951 118.525 115.700 -0.211 0.000 2.532 25 S HA 0.757 5.507 4.470 0.047 -0.253 0.299 25 S C -0.785 173.669 174.600 -0.244 0.000 1.105 25 S CA -0.969 57.167 58.200 -0.107 0.000 1.018 25 S CB 2.661 65.842 63.200 -0.033 0.000 1.021 25 S HN 0.026 8.178 8.310 -0.264 0.000 0.483 26 Y N 4.343 124.647 120.300 0.007 0.000 2.360 26 Y HA 0.199 4.741 4.550 -0.013 0.000 0.337 26 Y C -0.848 175.049 175.900 -0.006 0.000 1.039 26 Y CA -1.424 56.672 58.100 -0.006 0.000 1.109 26 Y CB 2.039 40.493 38.460 -0.009 0.000 1.201 26 Y HN 0.434 8.928 8.280 0.357 0.000 0.458 27 S N 1.189 116.953 115.700 0.108 0.000 2.586 27 S HA 0.090 4.604 4.470 0.073 0.000 0.274 27 S C -0.611 174.023 174.600 0.057 0.000 1.281 27 S CA -0.684 57.557 58.200 0.067 0.000 1.035 27 S CB 1.134 64.353 63.200 0.031 0.000 0.962 27 S HN 0.142 8.501 8.310 0.082 0.000 0.512 28 C N 3.674 123.026 119.300 0.087 0.000 2.662 28 C HA -0.158 4.348 4.460 0.077 0.000 0.420 28 C C 0.465 175.491 174.990 0.059 0.000 1.314 28 C CA 1.014 60.105 59.018 0.121 0.000 1.963 28 C CB -0.166 27.732 27.740 0.264 0.000 2.686 28 C HN -0.126 8.165 8.230 0.101 0.000 0.609 29 S N 5.184 120.816 115.700 -0.114 0.000 2.602 29 S HA 0.070 4.492 4.470 -0.079 0.000 0.246 29 S C -1.138 173.592 174.600 0.218 0.000 1.009 29 S CA 0.426 58.524 58.200 -0.170 0.000 1.052 29 S CB 0.166 62.970 63.200 -0.660 0.000 0.778 29 S HN 0.131 8.268 8.310 -0.288 0.000 0.455 30 F N 1.439 121.536 119.950 0.245 0.000 2.422 30 F HA 0.115 4.824 4.527 0.304 0.000 0.333 30 F C -0.944 174.938 175.800 0.138 0.000 1.095 30 F CA -0.923 57.237 58.000 0.266 0.000 1.038 30 F CB 2.773 41.948 39.000 0.292 0.000 1.156 30 F HN -0.748 7.729 8.300 0.461 0.099 0.483 31 K N 7.631 127.486 120.400 -0.909 0.000 2.166 31 K HA -0.148 3.974 4.320 -0.330 0.000 0.273 31 K C 0.050 176.171 176.600 -0.798 0.000 1.095 31 K CA 0.727 56.599 56.287 -0.692 0.000 0.985 31 K CB -1.133 31.055 32.500 -0.520 0.000 1.172 31 K HN 0.446 8.105 8.250 -0.984 0.000 0.401 32 G N 4.286 112.938 108.800 -0.247 0.000 2.245 32 G HA2 -0.274 3.704 3.960 0.029 0.000 0.130 32 G HA3 -0.274 3.696 3.960 0.016 0.000 0.130 32 G C -1.628 173.468 174.900 0.326 0.000 1.040 32 G CA -0.587 44.530 45.100 0.028 0.000 0.713 32 G HN -0.014 8.200 8.290 -0.126 0.000 0.488 33 C N 0.285 119.781 119.300 0.326 0.000 2.701 33 C HA 0.347 5.001 4.460 0.323 0.000 0.336 33 C C -1.587 173.533 174.990 0.216 0.000 1.123 33 C CA -1.006 58.237 59.018 0.375 0.000 1.326 33 C CB 1.051 29.174 27.740 0.638 0.000 1.833 33 C HN -0.350 8.001 8.230 0.202 0.000 0.473 34 T N 1.547 116.191 114.554 0.149 0.000 3.415 34 T HA 0.186 4.593 4.350 0.095 0.000 0.282 34 T C -1.501 173.244 174.700 0.075 0.000 1.007 34 T CA -0.799 61.359 62.100 0.096 0.000 0.958 34 T CB 0.034 68.942 68.868 0.068 0.000 1.171 34 T HN -0.005 8.324 8.240 0.147 0.000 0.500 35 D N 3.886 124.336 120.400 0.083 0.000 2.181 35 D HA 0.305 4.970 4.640 0.041 0.000 0.248 35 D C -1.590 174.747 176.300 0.062 0.000 1.020 35 D CA 0.125 54.156 54.000 0.052 0.000 0.891 35 D CB 2.472 43.283 40.800 0.018 0.000 1.187 35 D HN -0.546 7.895 8.370 0.117 0.000 0.443 36 V N -3.230 116.715 119.914 0.053 0.000 3.155 36 V HA 0.955 5.298 4.120 0.093 -0.167 0.313 36 V C -1.111 175.028 176.094 0.075 0.000 1.162 36 V CA -3.417 58.926 62.300 0.072 0.000 1.048 36 V CB 3.513 35.369 31.823 0.056 0.000 1.092 36 V HN 0.099 8.314 8.190 0.040 0.000 0.447 37 E N -0.662 119.608 120.200 0.116 0.000 2.412 37 E HA 0.347 4.744 4.350 0.079 0.000 0.279 37 E C -0.165 176.539 176.600 0.174 0.000 0.984 37 E CA -1.787 54.681 56.400 0.113 0.000 0.788 37 E CB 3.635 33.389 29.700 0.091 0.000 1.277 37 E HN -0.188 8.267 8.360 0.160 0.000 0.455 38 L N -1.378 119.926 121.223 0.135 0.000 2.012 38 L HA -0.210 4.449 4.340 0.154 -0.226 0.210 38 L C 0.336 177.365 176.870 0.265 0.000 1.073 38 L CA 2.633 57.571 54.840 0.163 0.000 0.748 38 L CB 0.181 42.302 42.059 0.103 0.000 0.891 38 L HN 0.331 8.618 8.230 0.095 0.000 0.431 39 V N -9.309 110.707 119.914 0.169 0.000 3.295 39 V HA -0.002 4.189 4.120 0.118 0.000 0.308 39 V C -0.897 175.109 176.094 -0.147 0.000 1.068 39 V CA -1.566 60.773 62.300 0.065 0.000 1.062 39 V CB 1.075 32.900 31.823 0.003 0.000 1.162 39 V HN -0.897 7.363 8.190 0.116 0.000 0.456 40 A N 0.897 123.373 122.820 -0.573 0.000 2.399 40 A HA 0.327 4.278 4.320 -0.706 -0.055 0.327 40 A C -0.588 176.788 177.584 -0.346 0.000 1.367 40 A CA -1.096 50.405 52.037 -0.893 0.000 0.842 40 A CB 0.593 18.452 19.000 -1.902 0.000 1.142 40 A HN 0.040 7.942 8.150 -0.415 0.000 0.495 41 V N 4.964 124.796 119.914 -0.137 0.000 2.390 41 V HA -0.071 4.044 4.120 -0.009 0.000 0.260 41 V C -1.264 174.869 176.094 0.064 0.000 1.043 41 V CA 1.011 63.314 62.300 0.004 0.000 1.047 41 V CB -0.129 31.751 31.823 0.095 0.000 1.066 41 V HN 0.312 8.423 8.190 -0.103 0.017 0.481 42 I N 6.692 127.287 120.570 0.040 0.000 2.428 42 I HA 0.307 4.770 4.170 0.088 -0.241 0.296 42 I C 0.241 176.468 176.117 0.183 0.000 0.985 42 I CA -3.447 57.905 61.300 0.085 0.000 1.260 42 I CB 0.858 38.867 38.000 0.015 0.000 1.389 42 I HN -0.251 7.961 8.210 0.003 0.000 0.484 43 C N 8.431 127.897 119.300 0.277 0.000 2.325 43 C HA 0.449 5.090 4.460 0.302 0.000 0.347 43 C C -0.640 174.505 174.990 0.259 0.000 1.263 43 C CA -3.430 55.778 59.018 0.318 0.000 1.806 43 C CB 1.167 29.133 27.740 0.377 0.000 2.405 43 C HN 0.403 8.885 8.230 0.299 -0.073 0.537 44 P HA 0.007 4.437 4.420 0.016 0.000 0.244 44 P C -1.559 175.680 177.300 -0.101 0.000 1.211 44 P CA 1.506 64.625 63.100 0.032 0.000 0.760 44 P CB -0.461 31.199 31.700 -0.067 0.000 0.961 45 Y N -2.355 117.988 120.300 0.072 0.000 2.583 45 Y HA 0.067 4.644 4.550 0.046 0.000 0.270 45 Y C 1.273 177.221 175.900 0.080 0.000 1.113 45 Y CA 1.466 59.606 58.100 0.067 0.000 1.307 45 Y CB 0.489 38.990 38.460 0.069 0.000 1.369 45 Y HN -0.419 8.030 8.280 0.488 0.124 0.506 46 C N -5.151 114.334 119.300 0.307 0.000 2.696 46 C HA 0.173 4.738 4.460 0.175 0.000 0.264 46 C C -0.271 174.818 174.990 0.165 0.000 1.288 46 C CA -1.216 57.931 59.018 0.215 0.000 1.717 46 C CB 1.132 29.015 27.740 0.238 0.000 1.893 46 C HN -0.321 8.137 8.230 0.380 0.000 0.577 47 E N -1.984 118.316 120.200 0.167 0.000 2.271 47 E HA -0.471 4.091 4.350 0.104 -0.149 0.223 47 E C -1.223 175.418 176.600 0.068 0.000 1.223 47 E CA 1.002 57.464 56.400 0.103 0.000 0.704 47 E CB -2.524 27.211 29.700 0.058 0.000 1.194 47 E HN 0.132 8.481 8.360 0.209 0.137 0.375 48 K N -3.291 117.172 120.400 0.106 0.000 2.395 48 K HA 0.291 4.517 4.320 -0.156 0.000 0.247 48 K C -1.993 174.389 176.600 -0.364 0.000 0.973 48 K CA -2.418 53.776 56.287 -0.155 0.000 0.828 48 K CB 4.044 36.390 32.500 -0.257 0.000 1.272 48 K HN -0.560 7.845 8.250 0.259 0.000 0.439 49 N N 1.134 119.494 118.700 -0.566 0.000 2.455 49 N HA 0.542 5.404 4.740 -0.184 -0.232 0.280 49 N C -0.984 174.073 175.510 -0.754 0.000 1.055 49 N CA 0.097 52.894 53.050 -0.422 0.000 0.961 49 N CB 1.530 39.898 38.487 -0.197 0.000 1.121 49 N HN 0.318 8.405 8.380 -0.488 0.000 0.476 50 F N 1.665 121.630 119.950 0.024 0.000 2.675 50 F HA 0.324 4.914 4.527 0.106 0.000 0.324 50 F C -1.512 174.334 175.800 0.077 0.000 1.106 50 F CA -1.145 56.903 58.000 0.079 0.000 0.970 50 F CB 4.657 43.722 39.000 0.109 0.000 1.385 50 F HN 0.456 8.838 8.300 0.136 0.000 0.489 51 C N -1.817 117.659 119.300 0.293 0.000 2.398 51 C HA 0.318 4.844 4.460 0.110 0.000 0.364 51 C C 1.277 176.316 174.990 0.082 0.000 1.219 51 C CA -1.786 57.308 59.018 0.126 0.000 2.312 51 C CB 2.529 30.290 27.740 0.035 0.000 2.428 51 C HN 0.080 8.545 8.230 0.391 0.000 0.564 52 L N 1.785 123.028 121.223 0.033 0.000 2.103 52 L HA -0.372 3.993 4.340 0.040 0.000 0.215 52 L C 2.108 178.949 176.870 -0.049 0.000 1.080 52 L CA 3.321 58.165 54.840 0.007 0.000 0.764 52 L CB -0.737 41.316 42.059 -0.010 0.000 0.890 52 L HN 0.532 8.781 8.230 0.031 0.000 0.435 53 R N -4.672 115.749 120.500 -0.131 0.000 2.115 53 R HA -0.208 4.029 4.340 -0.172 0.000 0.230 53 R C 0.608 176.800 176.300 -0.180 0.000 1.111 53 R CA 1.932 57.889 56.100 -0.238 0.000 0.976 53 R CB -0.391 29.658 30.300 -0.420 0.000 0.870 53 R HN 0.201 8.377 8.270 -0.132 0.015 0.445 54 H N -3.426 115.613 119.070 -0.053 0.000 2.481 54 H HA 0.406 4.853 4.556 -0.181 0.000 0.273 54 H C -0.373 174.987 175.328 0.054 0.000 1.145 54 H CA -1.523 54.475 56.048 -0.083 0.000 0.964 54 H CB 0.075 29.757 29.762 -0.134 0.000 1.722 54 H HN -0.032 8.053 8.280 -0.083 0.145 0.573 55 R N -0.590 120.008 120.500 0.163 0.000 2.090 55 R HA -0.180 4.336 4.340 0.292 0.000 0.228 55 R C -0.314 176.099 176.300 0.187 0.000 1.110 55 R CA 2.059 58.284 56.100 0.208 0.000 0.973 55 R CB 0.021 30.418 30.300 0.162 0.000 0.869 55 R HN -1.001 7.165 8.270 0.079 0.152 0.440 56 H N -0.388 118.632 119.070 -0.083 0.000 2.895 56 H HA -0.111 4.355 4.556 -0.149 0.000 0.371 56 H C -0.406 174.580 175.328 -0.570 0.000 1.219 56 H CA -0.067 55.850 56.048 -0.218 0.000 1.431 56 H CB 1.205 30.847 29.762 -0.201 0.000 1.414 56 H HN -0.105 8.258 8.280 0.139 0.000 0.617 57 Q N 0.435 119.900 119.800 -0.557 0.000 1.889 57 Q HA -0.335 3.295 4.340 -1.184 0.000 0.211 57 Q C 2.630 178.074 176.000 -0.926 0.000 0.988 57 Q CA 3.616 58.891 55.803 -0.880 0.000 0.861 57 Q CB -0.069 28.278 28.738 -0.652 0.000 0.922 57 Q HN 0.437 8.419 8.270 -0.480 0.000 0.425 58 S N -0.610 114.800 115.700 -0.483 0.000 2.392 58 S HA -0.319 3.990 4.470 -0.269 0.000 0.232 58 S C 2.070 176.481 174.600 -0.315 0.000 1.041 58 S CA 3.604 61.617 58.200 -0.312 0.000 1.026 58 S CB -0.438 62.651 63.200 -0.186 0.000 0.845 58 S HN -0.089 7.975 8.310 -0.410 0.000 0.465 59 D N 0.725 120.924 120.400 -0.335 0.000 2.126 59 D HA -0.271 4.229 4.640 -0.234 0.000 0.190 59 D C 1.166 177.211 176.300 -0.425 0.000 1.001 59 D CA 3.062 56.881 54.000 -0.301 0.000 0.841 59 D CB -0.013 40.677 40.800 -0.183 0.000 0.949 59 D HN 0.382 8.555 8.370 -0.302 0.016 0.446 60 H N -6.299 112.583 119.070 -0.312 0.000 2.538 60 H HA 0.087 4.436 4.556 -0.345 0.000 0.286 60 H C -0.688 174.674 175.328 0.057 0.000 1.035 60 H CA -1.536 54.386 56.048 -0.209 0.000 1.169 60 H CB -0.038 29.405 29.762 -0.530 0.000 1.417 60 H HN -0.657 7.063 8.280 -0.934 0.000 0.567 61 D N -1.266 119.138 120.400 0.006 0.000 2.705 61 D HA -0.468 4.212 4.640 -0.023 -0.054 0.240 61 D C -1.016 175.360 176.300 0.127 0.000 1.137 61 D CA 1.045 55.088 54.000 0.071 0.000 0.677 61 D CB -1.724 39.177 40.800 0.168 0.000 1.049 61 D HN -0.124 7.893 8.370 -0.186 0.241 0.427 62 C N 0.175 119.490 119.300 0.025 0.000 2.298 62 C HA -0.267 4.429 4.460 0.394 0.000 0.395 62 C C 0.827 175.875 174.990 0.097 0.000 1.526 62 C CA 0.833 59.941 59.018 0.151 0.000 1.458 62 C CB -0.136 27.584 27.740 -0.032 0.000 2.506 62 C HN -0.321 7.617 8.230 -0.300 0.112 0.604 63 E N 6.824 127.105 120.200 0.136 0.000 2.150 63 E HA -0.288 4.106 4.350 0.074 0.000 0.193 63 E C 0.531 177.179 176.600 0.079 0.000 0.985 63 E CA 2.231 58.688 56.400 0.094 0.000 0.814 63 E CB -0.475 29.285 29.700 0.099 0.000 0.752 63 E HN 0.531 9.001 8.360 0.185 0.000 0.466 64 K N -1.477 118.985 120.400 0.104 0.000 2.057 64 K HA -0.178 4.200 4.320 0.097 0.000 0.206 64 K C 0.478 177.120 176.600 0.069 0.000 1.050 64 K CA 0.445 56.798 56.287 0.110 0.000 0.935 64 K CB 0.110 32.730 32.500 0.199 0.000 0.715 64 K HN -0.470 7.837 8.250 0.133 0.023 0.439 65 L N -2.284 118.950 121.223 0.018 0.000 2.586 65 L HA -0.201 4.118 4.340 -0.035 0.000 0.307 65 L C 1.064 177.934 176.870 -0.001 0.000 1.274 65 L CA 0.864 55.687 54.840 -0.028 0.000 0.857 65 L CB 0.592 42.600 42.059 -0.084 0.000 1.099 65 L HN -0.472 7.762 8.230 0.006 0.000 0.525 66 E N 2.395 122.591 120.200 -0.007 0.000 2.354 66 E HA 0.021 4.377 4.350 0.010 0.000 0.260 66 E C -1.253 175.342 176.600 -0.008 0.000 1.405 66 E CA -0.185 56.215 56.400 0.001 0.000 1.728 66 E CB -1.162 28.541 29.700 0.004 0.000 1.471 66 E HN 0.293 8.642 8.360 -0.018 0.000 0.441 67 V N 0.819 120.726 119.914 -0.011 0.000 2.462 67 V HA 0.086 4.200 4.120 -0.010 0.000 0.288 67 V C -0.532 175.559 176.094 -0.005 0.000 1.020 67 V CA -1.605 60.688 62.300 -0.013 0.000 0.857 67 V CB 1.278 33.085 31.823 -0.025 0.000 1.013 67 V HN -0.684 7.408 8.190 -0.010 0.093 0.431 68 A N 7.145 129.965 122.820 -0.001 0.000 2.292 68 A HA 0.096 4.420 4.320 0.006 0.000 0.265 68 A C -0.188 177.397 177.584 0.002 0.000 1.133 68 A CA -0.200 51.839 52.037 0.003 0.000 0.807 68 A CB 0.527 19.529 19.000 0.004 0.000 1.102 68 A HN 0.031 8.180 8.150 -0.002 0.000 0.502 69 K N 0.477 120.879 120.400 0.004 0.000 2.326 69 K HA 0.058 4.380 4.320 0.004 0.000 0.275 69 K C -0.442 176.159 176.600 0.001 0.000 1.018 69 K CA -1.039 55.250 56.287 0.003 0.000 0.962 69 K CB 0.054 32.556 32.500 0.003 0.000 0.953 69 K HN 0.201 8.454 8.250 0.005 0.000 0.475 70 P HA -0.055 4.364 4.420 -0.000 0.000 0.239 70 P C -1.360 175.941 177.300 0.001 0.000 1.184 70 P CA 0.664 63.764 63.100 0.001 0.000 0.760 70 P CB 0.230 31.931 31.700 0.001 0.000 0.884 71 R N -2.041 118.460 120.500 0.001 0.000 2.686 71 R HA 0.258 4.598 4.340 0.001 0.000 0.283 71 R C -1.478 174.822 176.300 -0.000 0.000 0.978 71 R CA -1.187 54.913 56.100 0.000 0.000 0.897 71 R CB 1.791 32.091 30.300 0.000 0.000 1.192 71 R HN -0.538 7.630 8.270 0.001 0.102 0.457 72 M N 1.361 120.961 119.600 -0.000 0.000 2.679 72 M HA 0.121 4.601 4.480 0.000 0.000 0.287 72 M C -0.056 176.243 176.300 -0.001 0.000 1.202 72 M CA -0.725 54.575 55.300 -0.000 0.000 0.911 72 M CB 1.710 34.310 32.600 0.000 0.000 1.556 72 M HN 0.254 8.544 8.290 -0.000 0.000 0.511 73 A N 0.364 123.184 122.820 -0.001 0.000 2.445 73 A HA 0.048 4.366 4.320 -0.002 0.000 0.242 73 A C -0.626 176.957 177.584 -0.001 0.000 1.075 73 A CA -0.393 51.643 52.037 -0.001 0.000 0.777 73 A CB 0.429 19.428 19.000 -0.001 0.000 1.013 73 A HN 0.042 8.192 8.150 -0.000 0.000 0.493 74 A N 2.022 124.841 122.820 -0.002 0.000 2.457 74 A HA -0.033 4.286 4.320 -0.001 0.000 0.298 74 A C -0.582 177.001 177.584 -0.001 0.000 1.288 74 A CA 0.232 52.268 52.037 -0.001 0.000 0.956 74 A CB -0.611 18.388 19.000 -0.001 0.000 1.135 74 A HN 0.169 8.317 8.150 -0.002 0.000 0.535 75 T N 5.109 119.662 114.554 -0.000 0.000 3.250 75 T HA 0.121 4.471 4.350 -0.000 0.000 0.391 75 T C -0.996 173.704 174.700 -0.000 0.000 1.502 75 T CA -0.225 61.875 62.100 -0.000 0.000 1.320 75 T CB -0.358 68.510 68.868 -0.000 0.000 1.102 75 T HN 0.201 8.441 8.240 -0.000 0.000 0.610 76 Q N 4.555 124.355 119.800 -0.000 0.000 2.315 76 Q HA 0.143 4.483 4.340 0.000 0.000 0.273 76 Q C -1.046 174.954 176.000 -0.000 0.000 1.053 76 Q CA -0.591 55.212 55.803 -0.000 0.000 0.817 76 Q CB 2.497 31.235 28.738 -0.000 0.000 1.326 76 Q HN 0.017 8.287 8.270 -0.000 0.000 0.423 77 K N 3.448 123.848 120.400 0.000 0.000 2.315 77 K HA -0.136 4.184 4.320 -0.000 0.000 0.281 77 K C -0.242 176.358 176.600 0.000 0.000 1.086 77 K CA 0.035 56.322 56.287 -0.000 0.000 1.042 77 K CB -0.333 32.167 32.500 0.000 0.000 0.949 77 K HN 0.296 8.546 8.250 0.000 0.000 0.450 78 L N 5.941 127.164 121.223 -0.000 0.000 2.693 78 L HA -0.218 4.122 4.340 -0.000 0.000 0.292 78 L C 0.035 176.905 176.870 0.000 0.000 1.243 78 L CA 0.703 55.542 54.840 -0.000 0.000 0.903 78 L CB 0.477 42.536 42.059 -0.000 0.000 1.160 78 L HN 0.427 8.657 8.230 -0.000 0.000 0.496 79 V N 4.560 124.474 119.914 0.000 0.000 2.630 79 V HA 0.194 4.314 4.120 0.000 0.000 0.305 79 V C 0.385 176.480 176.094 0.000 0.000 1.046 79 V CA -0.724 61.577 62.300 0.000 0.000 0.934 79 V CB 1.605 33.428 31.823 0.000 0.000 1.003 79 V HN 0.037 8.227 8.190 0.000 0.000 0.451 80 R N 4.666 125.167 120.500 0.000 0.000 3.423 80 R HA -0.287 4.053 4.340 0.000 0.000 0.271 80 R C -1.667 174.633 176.300 0.000 0.000 1.093 80 R CA 0.349 56.449 56.100 0.000 0.000 0.730 80 R CB -1.125 29.176 30.300 0.000 0.000 1.190 80 R HN 0.488 8.758 8.270 0.000 0.000 0.437 81 S N -0.550 115.150 115.700 0.000 0.000 2.707 81 S HA 0.213 4.683 4.470 0.000 0.000 0.312 81 S C -0.705 173.895 174.600 0.000 0.000 1.116 81 S CA -0.274 57.926 58.200 0.000 0.000 1.078 81 S CB 0.857 64.057 63.200 -0.000 0.000 0.997 81 S HN 0.062 8.372 8.310 0.000 0.000 0.477 82 G N 3.827 112.627 108.800 0.000 0.000 2.347 82 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.321 82 G HA3 -0.024 3.936 3.960 0.000 0.000 0.321 82 G C -3.220 171.680 174.900 0.000 0.000 1.412 82 G CA -0.656 44.444 45.100 0.000 0.000 0.990 82 G HN -0.058 8.232 8.290 0.000 0.000 0.637 83 P HA 0.120 4.541 4.420 0.000 0.000 0.271 83 P C -0.696 176.604 177.300 0.000 0.000 1.233 83 P CA -0.240 62.860 63.100 0.000 0.000 0.764 83 P CB 0.501 32.201 31.700 0.000 0.000 0.825 84 S N 3.987 119.687 115.700 0.000 0.000 2.422 84 S HA 0.116 4.586 4.470 0.000 0.000 0.298 84 S C 0.186 174.786 174.600 0.000 0.000 1.118 84 S CA -0.454 57.746 58.200 0.000 0.000 1.083 84 S CB 0.794 63.994 63.200 0.000 0.000 0.971 84 S HN 0.107 8.418 8.310 0.000 0.000 0.478 85 S N 5.138 120.838 115.700 0.000 0.000 2.614 85 S HA 0.166 4.636 4.470 0.000 0.000 0.265 85 S C 0.217 174.817 174.600 0.000 0.000 1.303 85 S CA -0.062 58.138 58.200 0.000 0.000 1.000 85 S CB 0.657 63.857 63.200 0.000 0.000 0.935 85 S HN 0.295 8.605 8.310 0.000 0.000 0.551 86 G N 0.000 108.800 108.800 0.000 0.000 5.446 86 G HA2 0.000 nan 3.960 nan 0.000 0.244 86 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 86 G CA 0.000 45.100 45.100 0.000 0.000 0.502 86 G HN 0.000 8.290 8.290 0.000 0.000 0.925